Molassembler  3.0.0
Molecule graph and conformer library
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MetricMatrix.h File Reference

Metric matrix class for DG semantics. More...

#include <Eigen/Core>
#include "Molassembler/DistanceGeometry/DistanceGeometry.h"
Include dependency graph for MetricMatrix.h:

Go to the source code of this file.

Data Structures

class  Scine::Molassembler::DistanceGeometry::MetricMatrix
 

Namespaces

 Scine::Molassembler
 Central library namespace.
 
 Scine::Molassembler::DistanceGeometry
 Distance geometry-related classes and functions.
 

Detailed Description

Metric matrix class for DG semantics.

The metric matrix then offers the functionality to embed itself into four spatial coordinates. The enclosed closely mirror the algorithms described in rough outline in:

and in more detail in

  • Crippen, G. M., & Havel, T. F. (1988). Distance geometry and molecular conformation (Vol. 74). Taunton: Research Studies Press. (PDF available as download!)